PC-Compounds ::= { { id { id cid 71299587 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, element { o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, isotope { { aid 17, value 3 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 11, 12, 8, 24, 10, 25, 12, 26, 13, 27, 14, 9, 14, 23, 9, 10, 16, 12, 17, 11, 18, 13, 19, 20, 21, 22, 15, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 10, bottom 9, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 8, bottom 12, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 8, bottom 11, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 13, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 4, bottom 9, below 20, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, conformers { { x { { 13436, 10, -4 }, { -11397, 10, -4 }, { 16698, 10, -4 }, { -2304, 10, -4 }, { 39529, 10, -4 }, { -35489, 10, -4 }, { -14807, 10, -4 }, { -1381, 10, -4 }, { -7561, 10, -4 }, { 10196, 10, -4 }, { 20133, 10, -4 }, { 3484, 10, -4 }, { 30887, 10, -4 }, { -2817, 10, -3 }, { -33252, 10, -4 }, { 2347, 10, -4 }, { -14862, 10, -4 }, { 6257, 10, -4 }, { 25161, 10, -4 }, { 8227, 10, -4 }, { 26421, 10, -4 }, { 36761, 10, -4 }, { -9626, 10, -4 }, { -18408, 10, -4 }, { 20524, 10, -4 }, { 3605, 10, -4 }, { 46266, 10, -4 }, { -26956, 10, -4 }, { -43492, 10, -4 }, { -33144, 10, -4 } }, y { { -11629, 10, -4 }, { 21263, 10, -4 }, { 2509, 10, -3 }, { -25889, 10, -4 }, { -10228, 10, -4 }, { 3284, 10, -4 }, { -4929, 10, -4 }, { 11572, 10, -4 }, { -2432, 10, -4 }, { 1256, 10, -3 }, { 1026, 10, -4 }, { -1287, 10, -3 }, { 688, 10, -4 }, { -1825, 10, -4 }, { -5681, 10, -4 }, { 1394, 10, -3 }, { -3225, 10, -4 }, { 12521, 10, -4 }, { 1969, 10, -4 }, { -11473, 10, -4 }, { -852, 10, -4 }, { 9919, 10, -4 }, { -8709, 10, -4 }, { 20376, 10, -4 }, { 25108, 10, -4 }, { -31682, 10, -4 }, { -10272, 10, -4 }, { -1224, 10, -4 }, { -2066, 10, -4 }, { -16569, 10, -4 } }, z { { -272, 10, -4 }, { -5503, 10, -4 }, { -483, 10, -4 }, { -10372, 10, -4 }, { 765, 10, -3 }, { -301, 10, -3 }, { 3807, 10, -4 }, { -8484, 10, -4 }, { -851, 10, -3 }, { 151, 10, -3 }, { -588, 10, -4 }, { -10461, 10, -4 }, { 10227, 10, -4 }, { 5429, 10, -4 }, { 19062, 10, -4 }, { -18534, 10, -4 }, { -16661, 10, -4 }, { 1174, 10, -3 }, { -1031, 10, -3 }, { -20259, 10, -4 }, { 20107, 10, -4 }, { 10309, 10, -4 }, { 1169, 10, -3 }, { -12184, 10, -4 }, { -9422, 10, -4 }, { -15477, 10, -4 }, { 14661, 10, -4 }, { 26816, 10, -4 }, { 20342, 10, -4 }, { 20079, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043FF20300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 292368, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 60959, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10219947 1 18341895181761148938", "11086676 242 18335423486733048784", "11132069 177 18272647943770575278", "11471102 22 18336838553839543795", "11680611 10 18050289459563006550", "11769659 78 16153423960854847402", "12202030 40 15865450926258577658", "12251169 10 18411420647828324219", "12423570 1 9290433986964068398", "124424 183 17967245386874443351", "13172582 1 18342170089938553454", "14617773 55 17698708539122811086", "15309172 13 18343863311933216766", "15502708 68 18130793308789072879", "16945 1 18412832386356283279", "20511035 2 18117288162009680165", "20871998 184 18266728104837438844", "21029758 27 18261112959316102532", "21061003 4 18343017749058349544", "228727 97 11097845260040879350", "23402539 116 18334846205080272901", "2748010 2 18125435302890689414", "3250762 1 17549545102369160734", "449060 23 13984659248045689546", "568465 68 18343585126874964601", "81228 2 17829064116962042277" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 2685, 10, -1 }, { 521, 10, -2 }, { 206, 10, -2 }, { 127, 10, -2 }, { 6, 10, -1 }, { 33, 10, -2 }, { -33, 10, -2 }, { -74, 10, -2 }, { -302, 10, -2 }, { -64, 10, -2 }, { 65, 10, -2 }, { 56, 10, -2 }, { -35, 10, -2 }, { 16, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 535794, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1557, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 7, 9, 13, 8, 4, 12, 11, 3, 10, 2, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "20", "1 -0.56", "10 0.28", "11 0.28", "12 0.56", "13 0.28", "14 0.57", "15 0.06", "2 -0.68", "23 0.37", "24 0.4", "25 0.4", "26 0.4", "27 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.28", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 42, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 1, covalent-unit 1, tautomers 2 } } }